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	hartrees
Energy at 0K	-1077.489269
Energy at 298.15K	-1077.498324
Nuclear repulsion energy	358.072699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3057	3.14
2	A	3153	3017	19.16
3	A	3139	3003	33.65
4	A	3129	2993	11.11
5	A	3122	2986	0.65
6	A	3103	2969	2.05
7	A	3064	2932	28.11
8	A	3061	2929	6.97
9	A	1532	1465	8.42
10	A	1523	1457	7.75
11	A	1505	1440	4.42
12	A	1500	1435	5.45
13	A	1439	1377	4.10
14	A	1418	1356	0.36
15	A	1356	1297	5.25
16	A	1343	1285	3.55
17	A	1316	1259	10.09
18	A	1264	1209	11.94
19	A	1222	1169	10.99
20	A	1142	1092	1.34
21	A	1114	1066	1.71
22	A	1080	1033	3.90
23	A	1051	1005	0.69
24	A	961	920	11.76
25	A	844	807	8.51
26	A	824	788	9.15
27	A	750	717	54.73
28	A	669	640	41.97
29	A	463	443	2.05
30	A	387	370	1.76
31	A	296	284	0.07
32	A	243	232	0.53
33	A	219	210	2.92
34	A	189	181	3.95
35	A	116	111	3.91
36	A	95	91	1.30

Atom	x (Å)	y (Å)	z (Å)
H1	0.791	0.980	1.504
H2	-1.176	-1.748	-0.194
H3	-0.980	-0.892	1.356
C4	-1.018	-0.775	0.270
H5	0.177	0.019	-1.337
Cl6	1.567	-1.366	-0.030
C7	0.255	-0.123	-0.255
C8	0.630	1.181	0.437
H9	2.744	1.264	-0.083
H10	2.035	2.826	0.355
H11	1.685	2.111	-1.225
C12	1.844	1.882	-0.164
H13	-0.247	1.838	0.367
Cl14	-2.467	0.226	-0.115

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7679	2.5816	2.8056	3.0606	2.9085	2.1433	1.0977	2.5318	2.5051	3.0856	2.1687	1.7622	3.7151
H2	3.7679		1.7815	1.0905	2.5017	2.7748	2.1669	3.4988	4.9447	5.6163	4.9135	4.7223	3.7469	2.3595
H3	2.5816	1.7815		1.0923	3.0687	2.9384	2.1705	2.7813	4.5370	4.8909	4.7728	4.2404	2.9949	2.3710
C4	2.8056	1.0905	1.0923		2.1538	2.6686	1.5233	2.5625	4.2926	4.7217	4.2267	3.9286	2.7255	1.8023
H5	3.0606	2.5017	3.0687	2.1538		2.3573	1.0940	2.1679	3.1158	3.7679	2.5814	2.7610	2.5277	2.9195
Cl6	2.9085	2.7748	2.9384	2.6686	2.3573		1.8216	2.7540	2.8815	4.2361	3.6786	3.2623	3.7031	4.3373
C7	2.1433	2.1669	2.1705	1.5233	1.0940	1.8216		1.5223	2.8537	3.4981	2.8239	2.5592	2.1168	2.7474
C8	1.0977	3.4988	2.7813	2.5625	2.1679	2.7540	1.5223		2.1781	2.1653	2.1765	1.5251	1.0976	3.2872
H9	2.5318	4.9447	4.5370	4.2926	3.1158	2.8815	2.8537	2.1781		1.7708	1.7727	1.0944	3.0779	5.3127
H10	2.5051	5.6163	4.8909	4.7217	3.7679	4.2361	3.4981	2.1653	1.7708		1.7692	1.0949	2.4868	5.2203
H11	3.0856	4.9135	4.7728	4.2267	2.5814	3.6786	2.8239	2.1765	1.7727	1.7692		1.0965	2.5173	4.6925
C12	2.1687	4.7223	4.2404	3.9286	2.7610	3.2623	2.5592	1.5251	1.0944	1.0949	1.0965		2.1575	4.6181
H13	1.7622	3.7469	2.9949	2.7255	2.5277	3.7031	2.1168	1.0976	3.0779	2.4868	2.5173	2.1575		2.7857
Cl14	3.7151	2.3595	2.3710	1.8023	2.9195	4.3373	2.7474	3.2872	5.3127	5.2203	4.6925	4.6181	2.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.701	H1	C8	C12	110.499
H1	C8	H13	106.781	H2	C4	H3	109.405
H2	C4	C7	110.911	H2	C4	Cl14	106.703
H3	C4	C7	111.087	H3	C4	Cl14	107.443
C4	C7	H5	109.661	C4	C7	Cl6	105.496
C4	C7	C8	114.572	H5	C7	Cl6	105.152
H5	C7	C8	110.848	Cl6	C7	C8	110.572
C7	C4	Cl14	111.133	C7	C8	C12	114.239
C7	C8	H13	106.674	C8	C12	H9	111.449
C8	C12	H10	110.392	C8	C12	H11	111.189
H9	C12	H10	107.966	H9	C12	H11	108.028
H10	C12	H11	107.670	C12	C8	H13	109.621

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,2-dichloro-)

using model chemistry: B3PW91/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken	ESP
1	H	0.182	0.075
2	H	0.241	0.234
3	H	0.232	0.226
4	C	-0.418	-0.429
5	H	0.230	0.201
6	Cl	-0.070	-0.147
7	C	-0.254	-0.117
8	C	-0.307	0.055
9	H	0.193	0.105
10	H	0.178	0.109
11	H	0.172	0.103
12	C	-0.516	-0.370
13	H	0.201	0.062
14	Cl	-0.065	-0.107

	x	y	z	Total
	0.331	0.657	0.243	0.775
CHELPG
AIM
ESP	0.289	0.630	0.220	0.727

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	323.188
(<r²>)^1/2	17.977

All results from a given calculation for C4H8Cl2 (Butane, 1,2-dichloro-)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,2-dichloro-)